From 83242e7074f7d4ce95dbef8d1c03cdd2812ac3ad Mon Sep 17 00:00:00 2001 From: Yi-FanLi Date: Fri, 24 Dec 2021 00:10:34 -0500 Subject: [PATCH 1/2] explicitly set neighbor request to full in compute deeptensor/atom to fix bug #1381 --- source/lmp/compute_deeptensor_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/lmp/compute_deeptensor_atom.cpp b/source/lmp/compute_deeptensor_atom.cpp index 85f7d0a332..e29897266a 100644 --- a/source/lmp/compute_deeptensor_atom.cpp +++ b/source/lmp/compute_deeptensor_atom.cpp @@ -70,7 +70,7 @@ void ComputeDeeptensorAtom::init() neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->compute = 1; - // neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->occasional = 1; } From 19c72f18e559136b848b071ad5b1600809f65bc4 Mon Sep 17 00:00:00 2001 From: Yifan Li Date: Thu, 14 Apr 2022 15:38:01 -0400 Subject: [PATCH 2/2] Corrected the pppm_dplr forward communication for ik differentiation mode at LAMMPS version >= 20210831. --- source/lmp/pppm_dplr.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/lmp/pppm_dplr.cpp b/source/lmp/pppm_dplr.cpp index dc3782e058..1a1070c04f 100644 --- a/source/lmp/pppm_dplr.cpp +++ b/source/lmp/pppm_dplr.cpp @@ -138,7 +138,7 @@ void PPPMDPLR::compute(int eflag, int vflag) #endif else #if LAMMPS_VERSION_NUMBER>=20210831 - gc->forward_comm(GridComm::KSPACE,this,1,sizeof(FFT_SCALAR),FORWARD_IK, + gc->forward_comm(GridComm::KSPACE,this,3,sizeof(FFT_SCALAR),FORWARD_IK, gc_buf1,gc_buf2,MPI_FFT_SCALAR); #else gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,